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Songwut Suramitr. Theoretical study of the adsorption process of anti-inflammatory drugs into acrylamide and acrylic acid base bydrogel model using DFT methods. (). King Mongkut's University of Technology North Bangkok. Central Library. : , .
Theoretical study of the adsorption process of anti-inflammatory drugs into acrylamide and acrylic acid base bydrogel model using DFT methods
Name: Wishanee Matthayom
Organization :
Rajamangala University of Technology Suvamnabhumi. Faculty of Science and Technology
Email :
wichanee.m@mnutsb.ac.th
Name: Ekkachai Martwong
Organization :
Rajamangala University of Technology Suvamnabhumi. Faculty of Science and Technology
Name: Wilaiwan Rosungnoen
Organization :
Kasetsart University. Faculty of Science
Name: Songwut Suramitr
Organization :
Kasetsart University. Faculty of Science
keyword:
Anti-inflammatory drugs
LCSH:
Adsorption
LCSH:
Acrylamide
LCSH:
Computational chemistry
Abstract:
The interaction between two widely used anti-inflammatory drugs Brazilin and Brazilein with
acrylamide (TAM) and acrylic acid (TAA) trimer as a hydrogel model, were studied by means of density
functional theory calculation in both vacuum and water environments, using the functional M062X with 6-
311G(2d,2p) basis set and polarizable continuum model (C-PCM) of solvent. According to binding energy, -
26.19, -22.81, -33.32 and -30.38 kcal/mol for TAA-Brazilin, TAA-Brazilein, TAM-Brazilin and TAM-
Brazilein, respectively, the interaction between the compounds and bydrogel model are exothermic in nature.
The extent of interaction found is Brazilin > Brazilein. The natural bond orbital (NBO) calculation and
application of second-order perturbation theory show strong charge transfer between the compounds and
hydrogel model. In addition, the results suggest these interactions are polar in nature, where hydrogen bonds
play a principal role in stabilization of these complexes. Comparing with the gas-phase, the complexes in the
water environment are also stable. Consequently, these results encourage to test acrylamide and acrylic acid
hydrogels as anti-inflammatory delivery systems.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Modified:
2023-07-10
Issued:
2023-07-10
บทความ/Article
application/pdf
BibliograpyCitation :
In Mae Fah Luang University. School of Science. The Pure and Applied Chemistry International Conference 2023 (PACCON 2023) (pp.993-998). Chiang Rai : Mae Fah Luang University
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
-0.965263 วินาที
Wishanee Matthayom
| Title | Contributor | Type |
|---|---|---|
| Theoretical study of the adsorption process of anti-inflammatory drugs into acrylamide and acrylic acid base bydrogel model using DFT methods
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Wishanee Matthayom;Ekkachai Martwong;Wilaiwan Rosungnoen;Songwut Suramitr | บทความ/Article |
Ekkachai Martwong
| Title | Contributor | Type |
|---|---|---|
| Theoretical study of the adsorption process of anti-inflammatory drugs into acrylamide and acrylic acid base bydrogel model using DFT methods
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Wishanee Matthayom;Ekkachai Martwong;Wilaiwan Rosungnoen;Songwut Suramitr | บทความ/Article |
Wilaiwan Rosungnoen
| Title | Contributor | Type |
|---|---|---|
| Theoretical study of the adsorption process of anti-inflammatory drugs into acrylamide and acrylic acid base bydrogel model using DFT methods
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Wishanee Matthayom;Ekkachai Martwong;Wilaiwan Rosungnoen;Songwut Suramitr | บทความ/Article |
Songwut Suramitr
| Title | Contributor | Type |
|---|---|---|
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